Structural Complex
Chemical ID: A1EJF
IUPAC Name: 7-chloranyl-2-[3-[(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)carbonyl]phenyl]-3H-isoindol-1-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(c1cccc(N2Cc3ccccc3C2=O)c1)N1CCC2(CC1)CCN(c1ccncc1)CC2
InChI: InChI=1S/C29H30N4O2/c34-27(22-5-3-6-25(20-22)33-21-23-4-1-2-7-26(23)28(33)35)32-18-12-29(13-19-32)10-16-31(17-11-29)24-8-14-30-15-9-24/h1-9,14-15,20H,10-13,16-19,21H2
InChI Key: NFKXZBORRUNZJF-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C29 H29 Cl N4 O2
Molecular weight: 501.019
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 0
Rotatable Bonds: 3
Heavy Atoms: 36
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 7-chloranyl-2-[3-[(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecan-3-yl)carbonyl]phenyl]-3~{H}-isoindol-1-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C29H29ClN4O2/c30-25-6-2-4-22-20-34(28(36)26(22)25)24-5-1-3-21(19-24)27(35)33-17-11-29(12-18-33)9-15-32(16-10-29)23-7-13-31-14-8-23/h1-8,13-14,19H,9-12,15-18,20H2
InChIKey InChI 1.06 ARYQHSWJGHCGJS-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Clc1cccc2CN(c3cccc(c3)C(=O)N4CCC5(CCN(CC5)c6ccncc6)CC4)C(=O)c12
SMILES CACTVS 3.385 Clc1cccc2CN(c3cccc(c3)C(=O)N4CCC5(CCN(CC5)c6ccncc6)CC4)C(=O)c12
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(cc(c1)N2Cc3cccc(c3C2=O)Cl)C(=O)N4CCC5(CCN(CC5)c6ccncc6)CC4
SMILES OpenEye OEToolkits 2.0.7 c1cc(cc(c1)N2Cc3cccc(c3C2=O)Cl)C(=O)N4CCC5(CCN(CC5)c6ccncc6)CC4
Chemical Database Mapping
Database Reference ID
ChEMBL CHEMBL1254945
PubChem 11848206
SureChEMBL 1712902
Feedback Form
Name
Email
Institute
Feedback